ChemSpider 2D Image | biselide E | C21H27ClO7

biselide E

  • Molecular FormulaC21H27ClO7
  • Average mass426.888 Da
  • Monoisotopic mass426.144531 Da
  • ChemSpider ID10480738

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3E,5R)-5-{(2S,3R,5R)-5-[(3Z,6E)-3-Chlor-6-(6-oxo-2H-pyran-3(6H)-yliden)-3-hexen-1-yl]-3-hydroxytetrahydro-2-furanyl}-5-hydroxy-3-methyl-3-pentensäure [German] [ACD/IUPAC Name]
(3E,5R)-5-{(2S,3R,5R)-5-[(3Z,6E)-3-Chloro-6-(6-oxo-2H-pyran-3(6H)-ylidene)-3-hexen-1-yl]-3-hydroxytetrahydro-2-furanyl}-5-hydroxy-3-methyl-3-pentenoic acid [ACD/IUPAC Name]
3-Pentenoic acid, 5-[(2S,3R,5R)-5-[(3Z,6E)-3-chloro-6-(6-oxo-2H-pyran-3(6H)-ylidene)-3-hexen-1-yl]tetrahydro-3-hydroxy-2-furanyl]-5-hydroxy-3-methyl-, (3E,5R)- [ACD/Index Name]
Acide (3E,5R)-5-{(2S,3R,5R)-5-[(3Z,6E)-3-chloro-6-(6-oxo-2H-pyran-3(6H)-ylidène)-3-hexén-1-yl]-3-hydroxytétrahydro-2-furanyl}-5-hydroxy-3-méthyl-3-penténoïque [French] [ACD/IUPAC Name]
biselide E

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 706.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.1±6.0 kJ/mol
Flash Point: 380.9±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 2.50
ACD/KOC (pH 5.5): 31.81
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 315.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-017  (Modified Grain method)
    Subcooled liquid VP: 3.55E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.093
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2314.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Vinyl/Allyl Halides-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.970E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -15.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6499
   Biowin2 (Non-Linear Model)     :   0.2015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8987  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9949  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5470
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5576
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.73E-012 Pa (3.55E-014 mm Hg)
  Log Koa (Koawin est  ): 18.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E+005 
       Octanol/air (Koa) model:  1.34E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.0230 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    78.279800 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     21.081 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.998E+013  hours   (4.166E+012 days)
    Half-Life from Model Lake : 1.091E+015  hours   (4.544E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00699         0.271        1000       
   Water     18.4            360          1000       
   Soil      80.9            720          1000       
   Sediment  0.707           3.24e+003    0          
     Persistence Time: 668 hr

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